60167818
  -OEChem-05092414272D

 52 56  0     0  0  0  0  0  0999 V2000
    7.2641    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 32  2  0  0  0  0
  7 34  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 27  2  0  0  0  0
 16 28  1  0  0  0  0
 17 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHQAQAAAADAjBHxQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKKLA2dGEJAhogALIyCcQgMAOwAAAAAASAACAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-pyrimidin-5-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-(5-pyrimidinyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-pyrimidin-5-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(4-pyrimidin-5-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-pyrimidin-5-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(5-pyrimidyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H18F3N5/c27-26(28,29)22-7-3-1-5-20(22)25-33-23-8-4-2-6-21(23)24(34-25)32-13-17-9-11-18(12-10-17)19-14-30-16-31-15-19/h1-12,14-16H,13H2,(H,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
MTFZQZKUSQIDIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
457.15143008

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CN=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CN=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.15143008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  17  8
12  18  8
12  19  8
13  21  8
15  16  8
15  24  8
16  27  8
17  25  8
18  22  8
19  23  8
20  22  8
20  23  8
21  26  8
24  30  8
25  26  8
27  31  8
29  32  8
29  33  8
30  31  8
5  14  8
5  9  8
6  13  8
6  14  8
7  32  8
7  34  8
8  33  8
8  34  8
9  10  8

$$$$